ITCMDBv1
IngredientID 20411

Glucoiberin

C11H21NO10S3

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 10Ingredient: 1Target: 1Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20411
Core Entity Id
25867
Source Entity Count
1
Preferred Name
Glucoiberin
Name En
Pubchem Id
15560239
Smiles Canonical
CS(=O)CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
Molecular Formula
C11H21NO10S3
Molecular Weight
423.4870
Inchikey
PHYYADMVYQURSX-WWFIZPDBSA-N
Inchi
InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1
Isomeric Smiles
CS(=O)CCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-2.1889
Num H Donors
5
Num H Acceptors
11
Num Rotatable Bonds
8
Drug Likeness
0.1240
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Glucoiberin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glucoiberin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucoiberin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glucoiberin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glucoiberin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(Methylsulfinyl)propylglucosinolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(methylsulfinyl)propyl glucosinolate
Role
alias
Source
HERB_v2
Preferred
No
Name
46V6R5SR5V
Role
alias
Source
HERB_v2
Preferred
No
Name
46V6R5SR5V
Role
alias
Source
itcmdb_public
Preferred
No
Name
554-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
554-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
554-88-1
Role
alias
Source
TCMBank
Preferred
No
Name
GLUCOIBERIN(RG)
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLUCOIBERIN(RG)
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucoiberin
Role
alias
Source
TCMBank
Preferred
No
Name
Glucoiberin , HPLC Grade
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucoiberin , HPLC Grade
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-46V6R5SR5V
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-46V6R5SR5V
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-(Methylsulfinyl)propylglucosinolate3-(methylsulfinyl)propyl glucosinolate46V6R5SR5V554-88-1GLUCOIBERIN(RG)Glucoiberin , HPLC GradeUNII-46V6R5SR5V[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioatebeta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028025
Tcmid
8597
Sym Map
SMIT15608
Pub Chem
15560239447989765654366023039548622
Tcmbank
TCMBANKIN016066
Etcm Ingredient
Glucoiberin
Itcmdb Generated
ITX-INGREDIENT-3C47275955D3

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24?/m1/s1
Mol Wt
423.4870000000001
Smiles
CS(=O)CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
Mol Log P
-2.188899999999997
Version
v1,v2
In Ch Ikey
PHYYADMVYQURSX-WWFIZPDBSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.124
Num Hacceptors
11
Isomeric Smiles
CS(=O)CCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical Smiles
CS(=O)CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
554-88-1UNII-46V6R5SR5V46V6R5SR5Vbeta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)3-(methylsulfinyl)propyl glucosinolate[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioateGLUCOIBERIN(RG)Glucoiberin , HPLC Grade3-(Methylsulfinyl)propylglucosinolate
Molecular Weight
422.030
Molecular Weight
423.5 g/mol
Molecule Formula
C11H20NO10S3−
Molecular Formula
C11H20NO10S3-
Molecular Formula
C11H21NO10S3
Molecular Formula
C11H21NO10S3
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.071